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4 papers
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
Sten Haastrup, Mikkel Strange, Mohnish Pandey +12
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around…
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory
Per Simmendefeldt Schmidt, Kristian Sommer Thygesen
We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten su…
Simple vertex correction improves GW band energies of bulk and two-dimensional crystals
Per S. Schmidt, Christopher E. Patrick, Kristian S. Thygesen
The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections an…
Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS, hBN, and phosphorene
Filip A. Rasmussen, Per S. Schmidt, Kirsten T. Winther +1
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task.…